3-(1H-1,3-benzodiazol-1-yl)-N-[(3R,4R)-3-hydroxypiperidin-4-yl]propanamide

• ChemBase ID: 370634
• Molecular Formular: C15H20N4O2
• Molecular Mass: 288.3449
• Monoisotopic Mass: 288.1586259
• SMILES: n1cn(c2c1cccc2)CCC(=O)N[C@H]1[C@H](O)CNCC1
• Canonical SMILES: O=C(N[C@@H]1CCNC[C@H]1O)CCn1cnc2c1cccc2
• InChI: InChI=1S/C15H20N4O2/c20-14-9-16-7-5-12(14)18-15(21)6-8-19-10-17-11-3-1-2-4-13(11)19/h1-4,10,12,14,16,20H,5-9H2,(H,18,21)/t12-,14-/m1/s1
• InChIKey: LSHHWPKWSWDBRP-TZMCWYRMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1H-1,3-benzodiazol-1-yl)-N-[(3R,4R)-3-hydroxypiperidin-4-yl]propanamide
• IUPAC Traditional name: 3-(1,3-benzodiazol-1-yl)-N-[(3R,4R)-3-hydroxypiperidin-4-yl]propanamide
• Synonyms: 3-(1H-benzimidazol-1-yl)-N-[(3R*,4R*)-3-hydroxypiperidin-4-yl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.203918
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -3.8930113
• LogD (pH = 7.4): -2.425743
• Log P: -0.43162692
• Molar Refractivity: 78.6216 cm^3
• Polarizability: 31.999153 Å^3
• Polar Surface Area: 79.18 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: -0.41
• LOG S: -2.26
• Polar Surface Area: 79.18 Å^2
• Rotatable Bonds: 4